Spektraris NMR
7β-acetoxy-taxusin
Common Name: 7β-acetoxy-taxusin
Synonyms: 5α,7β,9α,10β,13α-Pentaacetoxy-4(20),11(12)-taxadiene
CAS Registry Number: 27854-02-0
InChI: InChI=1S/C30H42O10/c1-14-22-11-21-12-23(36-16(3)31)15(2)26(29(21,8)9)27(39-19(6)34)28(40-20(7)35)30(22,10)25(38-18(5)33)13-24(14)37-17(4)32/h21-25,27-28H,1,11-13H2,2-10H3/t21-,22-,23+,24+,25+,27-,28+,30+/m1/s1
InChIKey: InChIKey=SMTFGDAGBHSCAQ-GSOKTGLYSA-N
Formula: C30H42O10
Molecular Weight: 562.65
Exact Mass: 562.2778
NMR Solvent: CDCl3
MHz: 500.0
Calibration: not reported
NMR references: Guerrero, B., Castillo, J., Aguilar, M.I., and Delgado, G. (2000). 5a,7b,9a,10b,13a-Pentaacetoxy-4(20),11-Taxadiene (7b-Acetoxy-Taxusin) and Other Constituents from the Bark of the Mexican Yew, Taxus globosa (Taxaceae). Journal of the Mexican Chemical Society 148–150.
Species: Taxus
Notes: Incomplete 1H-NMR assignments.
Proton NMR Peaks
| Position | PPM | Peak Type | J (Hz) |
|---|---|---|---|
| 1 | 1.88 | m | |
| 2a | 1.72 | m | |
| 2b | 1.86 | m | |
| 2.91 | br d | 5.1 | |
| 5.39 | t | 2.5 | |
| 6a | 1.91 | m | |
| 6b | 1.78 | m | |
| 7 | 5.55 | dd | 10.7, 5 |
| 9 | 5.91 | d | 10.5 |
| 10 | 6.25 | d | 10.5 |
| 13 | 5.94 | m | |
| 14a | 2.66 | m | |
| 14b | 1.03 | m | |
| 16 | 1.63 | s | |
| 17 | 1.17 | s | |
| 18 | 2.2 | br s | |
| 19 | 0.84 | s | |
| 20a | 5.95 | d | 1.2 |
| 20b | 5.28 | d | 1.2 |
| OAc | 2.18 | ||
| OAc | 2.07 | ||
| OAc | 2.06 | ||
| OAc | 2.02 | ||
| OAc | 1.98 |
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 | 4.4 |
| 2 | 27.55 |
| 3 | 37.6 |
| 4 | 146.78 |
| 5 | 74.77 |
| 6 | 34.13 |
| 7 | 70.11 |
| 8 | 46.18 |
| 9 | 76.84 |
| 10 | 71.67 |
| 11 | 134.54 |
| 12 | 137.4 |
| 13 | 71.76 |
| 14 | 31.41 |
| 15 | 39.45 |
| 16 | 27.36 |
| 17 | 31.16 |
| 18 | 14.94 |
| 19 | 13.29 |
| 20 | 115.66 |
| OAc C-5 | 169.82 |
| OAc C-7 | 169.8 |
| OAc C-9 | 170.41 |
| OAc C-10 | 169.2 |
| OAc C-13 | 170.25 |
| OAc CH3 | 21.73 |
| OAc CH3 | 21.58 |
| OAc CH3 | 21.37 |
| OAc CH3 | 20.95 |
| OAc CH3 | 20.8 |
